OH-initiated tropospheric photooxidation of allyl acetate: a theoretical study
Bibliographic record
Abstract
The mechanisms of OH-initiated oxidation of allyl acetate in the presence of O2/NO have been investigated by performing density functional theory calculations. Two patterns (OH-addition and H-abstraction) of the initial reaction and the subsequent reactions of the primarily produced intermediates (IM1, IM2, and IM4) have been proposed. The OH-addition reactions are more favorable than the H-abstraction reactions, but H-abstraction from the CH2 group cannot be ignored. The major degradation products have been identified. The rate coefficients and the branching ratios of the primary reactions are obtained over the temperature of 200–500 K and the pressure range of 0.001–1000 atm. The total rate coefficient is 3.17 × 10−11 cm3 molecule−1 s−1 at 298 K and 1 atm. With respect to the typical concentration of OH radical (2.0 × 106 molecule cm−3), the atmospheric lifetime of AAC is estimated to be 4.40 h.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.004 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".